4-メチルインドール

4-Methylindole

HCID 85282CAS 16096-32-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc2[nH]ccc12
InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
分子式: C9H9N
平均分子量: 131.17 g/mol
単同位体質量: 131.07349929

名称と識別子

優先名称: 4-Methylindole
IUPAC: 4-methyl-1H-indole
現地名: 4-メチルインドール
英語名: 4-Methylindole
分子式: C9H9N
分子量: 131.17

名称と別名

4-Methylindole16096-32-54-Methyl-1H-indoleIndole, 4-methyl-UNII-3338387XEAEINECS 240-262-53338387XEADTXSID20167043RefChem:99897DTXCID3089534240-262-5InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H

名称をさらに表示

4-メチルインドール4-メチル-1H-インドール4‐メチル‐1H‐インド-ル4‐メチルインドール4-METHYINDOLE4-METLYLINDOLEAKOS JY20825554-Methylindole>4-Methylindole,99%4-Methylindole ,98%

PZOUSPYUWWUPPK-UHFFFAOYSA-N1H-Indole, 4-methyl-4-methyl-indoleMFCD00005668SCHEMBL65514AKOS000265516AB00476PS-3408

データベース識別子

CAS: 16096-32-5
PubChem CID: 85282
DTXSID: DTXSID20167043
UNII: 3338387XEA
EC Number: 240-262-5
Nikkaji: J236.662B

物性

構造計算による物性

XLogP: 2.4
極性表面積: 15.8 Å²
水素結合供与体数: 1
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 122

物理化学的性質

融点: 5 °C · 5 °C
沸点: 267 °C · 267 °C
比重(密度): 1.062 g/mL · 1.062 g/mL at 25 °C(lit.)
屈折率: 1.606 · 1.606-1.608
闪点: 230 °C · >230°C
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: 融解後の液体
酸解離定数(Pka): 17.36 · 17.36±0.30(Predicted)
比重: 1.062 · 1.062
色: クリアイエロー～ブラウン
InChI: InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
SMILES: N1C2=C(C(C)=CC=C2)C=C1
LogP: 2.54 · 2.540
CAS データベース: 16096 · 16096-32-5(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Indole, · 1H-Indole, 4-methyl-(16096-32-5)

化学的性質

化学的特性clear yellow to brown liquid after melting

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

ridadr: 3334
hs_code: 29339900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Light Sensitive/Keep Cold
safety_code: 24/25-36-26-37/39
hazard_class: IRRITANT, LIGHT SENSITIVE

化学と産業

応用分野 · 1 件

使用4-methylindole (4-MID), was selected as a potential liquid organic hydrogen carrier (LOHC) because of its theoretical hydrogen storage density of 5.76 wt%, a melting point of 5 °C and a boiling point of 267 °C [1]. 4-Methylindole serves as a lead activator of the aryl hydrocarbon receptor (AhR), facilitating investigations into its effect on AhR nuclear translocation in LS180 cells[2]. Hydrogenation of 4-methylindole yields octahydro-4-methylindole (8H-4-MID) after solvent distillation[1].